(1,4-dimethyl-1H-pyrazol-3-yl)methanol

• ChemBase ID: 815562
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: C(O)c1nn(cc1C)C
• Canonical SMILES: OCc1nn(cc1C)C
• InChI: InChI=1S/C6H10N2O/c1-5-3-8(2)7-6(5)4-9/h3,9H,4H2,1-2H3
• InChIKey: OTUVGILLGRMINB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,4-dimethyl-1H-pyrazol-3-yl)methanol
• IUPAC Traditional name: (1,4-dimethylpyrazol-3-yl)methanol
• Synonyms: (1,4-dimethyl-1H-pyrazol-3-yl)methanol

Database IDs

• CAS Number: 881008-97-5

CALCULATED PROPERTIES

• Acid pKa: 14.047779
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.22862415
• LogD (pH = 7.4): 0.22864898
• Log P: 0.2286494
• Molar Refractivity: 46.2963 cm^3
• Polarizability: 13.130484 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%